[gmx-developers] RasMol on Debian

Michael Bajomo bajomo at gmail.com
Mon Nov 21 14:05:39 CET 2005

 This is not a gromacs developer question but I am desperate and you are the
only one that can help me. I learning to use gromacs as part on my project
and I ran the Ribonuclease s-peptide tutorial on the gromacs website (
www.gromacs.org <http://www.gromacs.org>). I modified the .mdp file so it
runs for 1ns. When I check pressure using g_energy the average is
0.85barbut the RMSD is
*345bar*. The .mdp file specifies 1bar and berendsen P-coupling. I don't
know what I have done wrong. Any advice will be appreciated.
 Thank you and kindest regards
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